2-(4-fluorophenoxy)-2-methylpropanoic acid

• ChemBase ID: 19250
• Molecular Formular: C10H11FO3
• Molecular Mass: 198.1909432
• Monoisotopic Mass: 198.06922243
• SMILES: C(C(=O)O)(Oc1ccc(F)cc1)(C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C10H11FO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: PXVNKPIQJZZEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-2-methylpropanoic acid
• IUPAC Traditional name: 2-(4-fluorophenoxy)-2-methylpropanoic acid
• Synonyms: 2-(4-fluorophenoxy)-2-methylpropanoic acid; 2-(4-Fluoro-phenoxy)-2-methyl-propionic acid

Database IDs

• CAS Number: 587-11-1
• MDL Number: MFCD00093187
• PubChem SID: 160982557
• PubChem CID: 164690

CALCULATED PROPERTIES

• Acid pKa: 3.364274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31609374
• LogD (pH = 7.4): -0.973882
• Log P: 2.43779
• Molar Refractivity: 48.0294 cm^3
• Polarizability: 18.629358 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.691

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%